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COMGENEX-ZINC00325498

 MMsINC code: MMs01123210
Type: Neutral
Formula: C13H19N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CC1)C(CC)C
InChI:   InChI=1/C13H19N3O2S/c1-3-9(2)16(12(18)10-4-5-10)8-11(17)15-13-14-6-7-19-13/h6-7,9-10H,3-5,8H2,1-2H3,(H,14,15,17)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=58.6886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.38 g/mol  logS: -2.28997  SlogP: 2.1187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115537  Sterimol/B1: 2.57758  Sterimol/B2: 2.82149  Sterimol/B3: 4.75226
  Sterimol/B4: 6.91378  Sterimol/L: 14.9705 
 
 Surface and Volume Properties
  Accessible surface: 505.106  Positive charged surface: 324.162  Negative charged surface: 180.944  Volume: 270.125
  Hydrophobic surface: 350.058  Hydrophilic surface: 155.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.